3-propan-2-yl-5-pyrrolidin-2-yl-1H-1,2,4-triazole

C9H16N4 — CID 61336970

IUPAC3-propan-2-yl-5-pyrrolidin-2-yl-1H-1,2,4-triazole
SMILESCC(C)c1n[nH]c(C2CCCN2)n1
InChIInChI=1S/C9H16N4/c1-6(2)8-11-9(13-12-8)7-4-3-5-10-7/h6-7,10H,3-5H2,1-2H3,(H,11,12,13)
InChIKeyPUNPOKAVYSOIMV-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.35
Rot. Bonds2

About 3-propan-2-yl-5-pyrrolidin-2-yl-1H-1,2,4-triazole

3-propan-2-yl-5-pyrrolidin-2-yl-1H-1,2,4-triazole (PubChem CID 61336970) has the molecular formula C9H16N4 and a molecular weight of 180.25 g/mol. Its IUPAC name is 3-propan-2-yl-5-pyrrolidin-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-propan-2-yl-5-pyrrolidin-2-yl-1H-1,2,4-triazole
PubChem CID61336970
Molecular FormulaC9H16N4
Molecular Weight180.25 g/mol
Exact Mass180.14
IUPAC Name3-propan-2-yl-5-pyrrolidin-2-yl-1H-1,2,4-triazole
SMILESCC(C)c1n[nH]c(C2CCCN2)n1
InChIInChI=1S/C9H16N4/c1-6(2)8-11-9(13-12-8)7-4-3-5-10-7/h6-7,10H,3-5H2,1-2H3,(H,11,12,13)
InChIKeyPUNPOKAVYSOIMV-UHFFFAOYSA-N
XLogP1.35
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-5-pyrrolidin-2-yl-1H-1,2,4-triazole?
The IUPAC name of 3-propan-2-yl-5-pyrrolidin-2-yl-1H-1,2,4-triazole (CID 61336970) is 3-propan-2-yl-5-pyrrolidin-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for 3-propan-2-yl-5-pyrrolidin-2-yl-1H-1,2,4-triazole?
The canonical SMILES for 3-propan-2-yl-5-pyrrolidin-2-yl-1H-1,2,4-triazole is CC(C)c1n[nH]c(C2CCCN2)n1.
What is the InChIKey of 3-propan-2-yl-5-pyrrolidin-2-yl-1H-1,2,4-triazole?
The InChIKey is PUNPOKAVYSOIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4/c1-6(2)8-11-9(13-12-8)7-4-3-5-10-7/h6-7,10H,3-5H2,1-2H3,(H,11,12,13).
What are the key properties of 3-propan-2-yl-5-pyrrolidin-2-yl-1H-1,2,4-triazole?
3-propan-2-yl-5-pyrrolidin-2-yl-1H-1,2,4-triazole has a molecular weight of 180.25 g/mol, XLogP of 1.35, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-5-pyrrolidin-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 61336970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).